[[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea

C12H16ClN3S — CID 54127402

IUPAC[[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea
SMILESCc1ccc(C(CCCCl)=NNC(N)=S)cc1
InChIInChI=1S/C12H16ClN3S/c1-9-4-6-10(7-5-9)11(3-2-8-13)15-16-12(14)17/h4-7H,2-3,8H2,1H3,(H3,14,16,17)
InChIKeyNRYDUARKDHELIU-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.55
Rot. Bonds5

About [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea

[[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea (PubChem CID 54127402) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea.

Molecular Properties

Compound Name[[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea
PubChem CID54127402
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name[[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea
SMILESCc1ccc(C(CCCCl)=NNC(N)=S)cc1
InChIInChI=1S/C12H16ClN3S/c1-9-4-6-10(7-5-9)11(3-2-8-13)15-16-12(14)17/h4-7H,2-3,8H2,1H3,(H3,14,16,17)
InChIKeyNRYDUARKDHELIU-UHFFFAOYSA-N
XLogP2.55
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3-chloro-1-phenylpropylidene)amino]thiourea
CID 174499987
[(Z)-1-(4-methylphenyl)dodecylideneamino]urea
CID 6056563
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
CID 3038095
1-(4-methylphenyl)-3-[(Z)-1-phenylpentylideneamino]thiourea
CID 6131885
(1-chlorononan-4-ylideneamino)thiourea
CID 173180173
4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid
CID 4994062
[(Z)-[(E)-1-(4-methylphenyl)-3-phenylprop-2-enylidene]amino]thiourea
CID 54576742
N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide
CID 19629622
[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 915555
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
[(E)-1,2-diphenylethylideneamino]thiourea
CID 52945875
N'-[(E)-1-(4-methylphenyl)propylideneamino]oxamide
CID 6380385

Frequently Asked Questions

What is the IUPAC name of [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea?
The IUPAC name of [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea (CID 54127402) is [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea.
What is the SMILES notation for [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea?
The canonical SMILES for [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea is Cc1ccc(C(CCCCl)=NNC(N)=S)cc1.
What is the InChIKey of [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea?
The InChIKey is NRYDUARKDHELIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-9-4-6-10(7-5-9)11(3-2-8-13)15-16-12(14)17/h4-7H,2-3,8H2,1H3,(H3,14,16,17).
What are the key properties of [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea?
[[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea has a molecular weight of 269.80 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea is sourced from PubChem (CID 54127402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).